Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:21:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 62 17 5603 2998 435 Max 96 63 18 5606 3033 440 Sum 3425 2263 627 201761 108545 15723 bravais-lattice index = 14 lattice parameter (alat) = 11.0719 a.u. unit-cell volume = 2576.9405 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.071905 celldm(2)= 1.260795 celldm(3)= 1.505888 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.260795 0.000000 ) a(3) = ( 0.000000 0.000000 1.505888 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.793150 -0.000000 ) b(3) = ( 0.000000 0.000000 0.664060 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2213533), wk = 0.0333333 k( 3) = ( 0.0000000 0.1982875 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1982875 0.2213533), wk = 0.0333333 k( 5) = ( 0.0000000 -0.3965751 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3965751 0.2213533), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2213533), wk = 0.0666667 k( 9) = ( 0.2000000 0.1982875 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1982875 0.2213533), wk = 0.0666667 k( 11) = ( 0.2000000 -0.3965751 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3965751 0.2213533), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2213533), wk = 0.0666667 k( 15) = ( 0.4000000 0.1982875 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1982875 0.2213533), wk = 0.0666667 k( 17) = ( 0.4000000 -0.3965751 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3965751 0.2213533), wk = 0.0666667 k( 19) = ( 0.0000000 0.1982875 -0.2213533), wk = 0.0333333 k( 20) = ( -0.2000000 0.1982875 -0.2213533), wk = 0.0666667 k( 21) = ( -0.4000000 0.1982875 -0.2213533), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 k( 19) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( -0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 21) = ( -0.4000000 0.2500000 -0.3333333), wk = 0.0666667 Dense grid: 201761 G-vectors FFT dimensions: ( 60, 75, 90) Smooth grid: 108545 G-vectors FFT dimensions: ( 48, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 758, 76) NL pseudopotentials 1.76 Mb ( 379, 304) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.04 Mb ( 5605) G-vector shells 0.02 Mb ( 2773) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.52 Mb ( 758, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.71 Mb ( 304, 2, 76) Arrays for rho mixing 1.65 Mb ( 13500, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.91546, renormalised to 64.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 19.1 secs total energy = -274.11498181 Ry Harris-Foulkes estimate = -274.71481814 Ry estimated scf accuracy < 1.33412176 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 2.0 total cpu time spent up to now is 27.6 secs total energy = -274.25154216 Ry Harris-Foulkes estimate = -274.25044476 Ry estimated scf accuracy < 0.01084602 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 9.2 total cpu time spent up to now is 42.7 secs total energy = -274.25542551 Ry Harris-Foulkes estimate = -274.25504077 Ry estimated scf accuracy < 0.00073202 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.8 total cpu time spent up to now is 51.7 secs total energy = -274.25564793 Ry Harris-Foulkes estimate = -274.25559411 Ry estimated scf accuracy < 0.00008570 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 60.2 secs total energy = -274.25566812 Ry Harris-Foulkes estimate = -274.25566323 Ry estimated scf accuracy < 0.00000387 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-09, avg # of iterations = 2.4 total cpu time spent up to now is 69.6 secs total energy = -274.25566936 Ry Harris-Foulkes estimate = -274.25566935 Ry estimated scf accuracy < 0.00000018 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 3.1 total cpu time spent up to now is 79.7 secs total energy = -274.25566944 Ry Harris-Foulkes estimate = -274.25566942 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 2.2 total cpu time spent up to now is 88.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13523 PWs) bands (ev): -28.6898 -28.6898 -28.6874 -28.6874 -28.6869 -28.6869 -28.6863 -28.6863 -12.3774 -12.3774 -12.3752 -12.3752 -12.3743 -12.3743 -12.3500 -12.3500 -12.1281 -12.1281 -12.1203 -12.1203 -12.1184 -12.1184 -12.1094 -12.1094 -12.0970 -12.0970 -12.0936 -12.0936 -12.0861 -12.0861 -12.0699 -12.0699 -5.4568 -5.4568 -4.7714 -4.7714 -4.4746 -4.4746 -4.2178 -4.2178 -2.0439 -2.0439 -2.0266 -2.0266 -1.5478 -1.5478 -1.4626 -1.4626 -1.4526 -1.4526 -1.3449 -1.3449 -1.2943 -1.2943 -1.0478 -1.0478 -1.0085 -1.0085 -0.9748 -0.9748 -0.9522 -0.9522 -0.8497 -0.8497 4.4505 4.4505 4.8870 4.8870 4.9726 4.9726 5.1019 5.1019 5.1080 5.1080 5.1707 5.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2214 ( 13570 PWs) bands (ev): -28.6892 -28.6892 -28.6877 -28.6877 -28.6870 -28.6870 -28.6864 -28.6864 -12.3782 -12.3782 -12.3760 -12.3760 -12.3662 -12.3662 -12.3548 -12.3548 -12.1273 -12.1273 -12.1194 -12.1194 -12.1123 -12.1123 -12.1030 -12.1030 -12.0960 -12.0960 -12.0944 -12.0944 -12.0921 -12.0921 -12.0809 -12.0809 -5.3207 -5.3207 -4.9912 -4.9912 -4.4049 -4.4049 -4.2677 -4.2677 -2.0179 -2.0179 -1.7663 -1.7663 -1.7037 -1.7037 -1.4604 -1.4604 -1.4554 -1.4554 -1.2604 -1.2604 -1.2198 -1.2198 -1.1470 -1.1470 -1.0294 -1.0294 -0.9944 -0.9944 -0.9859 -0.9859 -0.8661 -0.8661 4.6072 4.6072 4.6921 4.6921 4.6959 4.6959 4.9632 4.9632 5.0519 5.0519 5.2438 5.2438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1983-0.0000 ( 13558 PWs) bands (ev): -28.6895 -28.6895 -28.6878 -28.6878 -28.6867 -28.6867 -28.6863 -28.6863 -12.3785 -12.3785 -12.3755 -12.3755 -12.3703 -12.3703 -12.3535 -12.3535 -12.1257 -12.1257 -12.1216 -12.1216 -12.1183 -12.1183 -12.1070 -12.1070 -12.1012 -12.1012 -12.0939 -12.0939 -12.0845 -12.0845 -12.0725 -12.0725 -5.3526 -5.3526 -4.8430 -4.8430 -4.4679 -4.4679 -4.2550 -4.2550 -2.0566 -2.0566 -1.9871 -1.9871 -1.6284 -1.6284 -1.4140 -1.4140 -1.3995 -1.3995 -1.2733 -1.2733 -1.2213 -1.2213 -1.1762 -1.1762 -1.1096 -1.1096 -1.0519 -1.0519 -0.9104 -0.9104 -0.8495 -0.8495 4.7131 4.7131 4.7248 4.7248 4.8297 4.8297 5.1147 5.1147 5.1646 5.1646 5.2665 5.2665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1983 0.2214 ( 13561 PWs) bands (ev): -28.6889 -28.6889 -28.6878 -28.6878 -28.6871 -28.6871 -28.6866 -28.6866 -12.3772 -12.3772 -12.3738 -12.3738 -12.3674 -12.3674 -12.3577 -12.3577 -12.1243 -12.1243 -12.1182 -12.1182 -12.1104 -12.1104 -12.1076 -12.1076 -12.1001 -12.1001 -12.0958 -12.0958 -12.0894 -12.0894 -12.0812 -12.0812 -5.2291 -5.2291 -4.9583 -4.9583 -4.4756 -4.4756 -4.3353 -4.3353 -1.9640 -1.9640 -1.8480 -1.8480 -1.5835 -1.5835 -1.4106 -1.4106 -1.4033 -1.4033 -1.2911 -1.2911 -1.2478 -1.2478 -1.1308 -1.1308 -1.0952 -1.0952 -1.0666 -1.0666 -1.0281 -1.0281 -0.9051 -0.9051 4.6833 4.6833 4.7414 4.7414 4.8552 4.8552 4.9705 4.9705 5.0282 5.0282 5.1417 5.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3966 0.0000 ( 13526 PWs) bands (ev): -28.6887 -28.6887 -28.6887 -28.6887 -28.6865 -28.6865 -28.6865 -28.6865 -12.3775 -12.3775 -12.3775 -12.3775 -12.3618 -12.3618 -12.3618 -12.3618 -12.1232 -12.1232 -12.1232 -12.1232 -12.1124 -12.1124 -12.1124 -12.1124 -12.0990 -12.0990 -12.0990 -12.0990 -12.0785 -12.0785 -12.0785 -12.0785 -5.0935 -5.0935 -5.0935 -5.0935 -4.3654 -4.3654 -4.3654 -4.3654 -2.0099 -2.0099 -2.0099 -2.0099 -1.5096 -1.5096 -1.5096 -1.5096 -1.3170 -1.3170 -1.3170 -1.3170 -1.1894 -1.1894 -1.1894 -1.1894 -1.1818 -1.1818 -1.1818 -1.1818 -0.8665 -0.8665 -0.8665 -0.8665 4.6113 4.6113 4.6113 4.6113 5.2085 5.2085 5.2085 5.2085 5.4359 5.4359 5.4360 5.4360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3966 0.2214 ( 13590 PWs) bands (ev): -28.6883 -28.6883 -28.6883 -28.6883 -28.6869 -28.6869 -28.6869 -28.6869 -12.3741 -12.3741 -12.3741 -12.3741 -12.3644 -12.3644 -12.3644 -12.3644 -12.1176 -12.1176 -12.1176 -12.1176 -12.1113 -12.1113 -12.1113 -12.1113 -12.1014 -12.1014 -12.1014 -12.1014 -12.0840 -12.0840 -12.0840 -12.0840 -5.0285 -5.0285 -5.0285 -5.0285 -4.4785 -4.4785 -4.4785 -4.4785 -1.8767 -1.8767 -1.8766 -1.8766 -1.4593 -1.4593 -1.4593 -1.4593 -1.3152 -1.3152 -1.3152 -1.3152 -1.1919 -1.1919 -1.1919 -1.1919 -1.1880 -1.1880 -1.1880 -1.1880 -0.9903 -0.9903 -0.9903 -0.9903 4.7857 4.7857 4.7857 4.7857 5.0716 5.0716 5.0716 5.0716 5.2787 5.2787 5.2787 5.2787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 13564 PWs) bands (ev): -28.6896 -28.6896 -28.6876 -28.6876 -28.6868 -28.6868 -28.6863 -28.6863 -12.3774 -12.3774 -12.3752 -12.3752 -12.3734 -12.3734 -12.3534 -12.3534 -12.1268 -12.1268 -12.1226 -12.1226 -12.1164 -12.1164 -12.1092 -12.1092 -12.0986 -12.0986 -12.0974 -12.0974 -12.0853 -12.0853 -12.0717 -12.0717 -5.3416 -5.3416 -4.7202 -4.7202 -4.5169 -4.5169 -4.2671 -4.2671 -2.0233 -2.0233 -1.9741 -1.9741 -1.7756 -1.7756 -1.4865 -1.4865 -1.4364 -1.4364 -1.4061 -1.4061 -1.2402 -1.2402 -1.1832 -1.1832 -1.0783 -1.0783 -1.0091 -1.0091 -0.9040 -0.9040 -0.8115 -0.8115 4.6835 4.6835 4.7656 4.7656 5.0062 5.0062 5.1216 5.1216 5.3107 5.3107 5.4421 5.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2214 ( 13564 PWs) bands (ev): -28.6889 -28.6889 -28.6876 -28.6876 -28.6872 -28.6872 -28.6865 -28.6865 -12.3775 -12.3775 -12.3748 -12.3748 -12.3678 -12.3678 -12.3576 -12.3576 -12.1263 -12.1263 -12.1192 -12.1192 -12.1112 -12.1112 -12.1053 -12.1053 -12.0993 -12.0993 -12.0955 -12.0955 -12.0917 -12.0917 -12.0817 -12.0817 -5.2163 -5.2163 -4.9162 -4.9162 -4.4520 -4.4520 -4.3208 -4.3208 -1.9564 -1.9564 -1.7574 -1.7574 -1.7468 -1.7468 -1.6493 -1.6493 -1.4656 -1.4656 -1.3457 -1.3457 -1.2870 -1.2870 -1.1484 -1.1484 -1.0255 -1.0255 -0.9994 -0.9994 -0.9951 -0.9951 -0.8718 -0.8718 4.6602 4.6602 4.7167 4.7167 4.9678 4.9678 4.9991 4.9991 5.2033 5.2033 5.2508 5.2508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1983-0.0000 ( 13587 PWs) bands (ev): -28.6893 -28.6893 -28.6880 -28.6880 -28.6867 -28.6867 -28.6864 -28.6864 -12.3780 -12.3780 -12.3758 -12.3758 -12.3705 -12.3705 -12.3565 -12.3565 -12.1253 -12.1253 -12.1220 -12.1220 -12.1178 -12.1178 -12.1074 -12.1074 -12.1036 -12.1036 -12.0972 -12.0972 -12.0827 -12.0827 -12.0729 -12.0729 -5.2449 -5.2449 -4.7892 -4.7892 -4.4874 -4.4874 -4.2944 -4.2944 -2.0687 -2.0687 -2.0022 -2.0022 -1.6450 -1.6450 -1.5647 -1.5647 -1.5383 -1.5383 -1.4665 -1.4665 -1.3147 -1.3147 -1.1694 -1.1694 -1.1199 -1.1199 -0.9266 -0.9266 -0.8498 -0.8498 -0.7209 -0.7209 4.8008 4.8008 4.8211 4.8211 4.9571 4.9571 5.0881 5.0881 5.3696 5.3696 5.3769 5.3769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1983 0.2214 ( 13577 PWs) bands (ev): -28.6887 -28.6887 -28.6877 -28.6877 -28.6872 -28.6872 -28.6867 -28.6867 -12.3767 -12.3767 -12.3734 -12.3734 -12.3687 -12.3687 -12.3602 -12.3602 -12.1241 -12.1241 -12.1189 -12.1189 -12.1114 -12.1114 -12.1079 -12.1079 -12.1023 -12.1023 -12.0965 -12.0965 -12.0885 -12.0885 -12.0816 -12.0816 -5.1319 -5.1319 -4.8870 -4.8870 -4.4946 -4.4946 -4.3683 -4.3683 -2.0354 -2.0354 -1.8354 -1.8354 -1.7077 -1.7077 -1.5686 -1.5686 -1.4287 -1.4287 -1.4227 -1.4227 -1.3149 -1.3149 -1.2323 -1.2323 -1.1096 -1.1096 -0.9646 -0.9646 -0.8990 -0.8990 -0.7898 -0.7898 4.7098 4.7098 4.7854 4.7854 4.9322 4.9322 5.0670 5.0670 5.1179 5.1179 5.3604 5.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3966 0.0000 ( 13546 PWs) bands (ev): -28.6886 -28.6886 -28.6886 -28.6886 -28.6865 -28.6865 -28.6865 -28.6865 -12.3777 -12.3777 -12.3770 -12.3770 -12.3639 -12.3639 -12.3635 -12.3635 -12.1254 -12.1254 -12.1195 -12.1195 -12.1154 -12.1154 -12.1134 -12.1134 -12.1030 -12.1030 -12.0991 -12.0991 -12.0772 -12.0772 -12.0770 -12.0770 -5.0101 -5.0101 -5.0101 -5.0101 -4.3844 -4.3844 -4.3842 -4.3842 -2.0021 -2.0021 -2.0006 -2.0006 -1.7680 -1.7680 -1.7662 -1.7662 -1.4537 -1.4537 -1.4530 -1.4530 -1.2886 -1.2886 -1.2868 -1.2868 -0.9967 -0.9967 -0.9937 -0.9937 -0.7190 -0.7190 -0.7164 -0.7164 4.7673 4.7673 4.7684 4.7684 5.2439 5.2439 5.2453 5.2454 5.4480 5.4481 5.4494 5.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3966 0.2214 ( 13588 PWs) bands (ev): -28.6882 -28.6882 -28.6882 -28.6882 -28.6870 -28.6870 -28.6870 -28.6870 -12.3745 -12.3745 -12.3739 -12.3739 -12.3661 -12.3661 -12.3657 -12.3657 -12.1203 -12.1203 -12.1178 -12.1178 -12.1135 -12.1135 -12.1123 -12.1123 -12.1026 -12.1026 -12.0983 -12.0983 -12.0842 -12.0842 -12.0834 -12.0834 -4.9507 -4.9507 -4.9507 -4.9507 -4.4800 -4.4800 -4.4798 -4.4798 -1.9849 -1.9849 -1.9845 -1.9845 -1.6067 -1.6067 -1.6065 -1.6065 -1.4879 -1.4879 -1.4859 -1.4859 -1.3047 -1.3047 -1.3027 -1.3027 -0.9855 -0.9855 -0.9829 -0.9829 -0.8199 -0.8199 -0.8177 -0.8177 4.8286 4.8286 4.8295 4.8295 4.9999 4.9999 5.0003 5.0003 5.3272 5.3272 5.3275 5.3275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 13556 PWs) bands (ev): -28.6889 -28.6889 -28.6882 -28.6882 -28.6866 -28.6866 -28.6864 -28.6864 -12.3772 -12.3772 -12.3762 -12.3762 -12.3690 -12.3690 -12.3613 -12.3613 -12.1233 -12.1233 -12.1230 -12.1230 -12.1165 -12.1165 -12.1099 -12.1099 -12.1044 -12.1044 -12.1005 -12.1005 -12.0816 -12.0816 -12.0762 -12.0762 -5.0433 -5.0433 -4.7087 -4.7087 -4.5815 -4.5815 -4.4053 -4.4053 -1.9885 -1.9885 -1.8980 -1.8980 -1.8878 -1.8878 -1.6235 -1.6235 -1.5767 -1.5767 -1.3871 -1.3871 -1.2868 -1.2868 -1.2073 -1.2073 -1.1559 -1.1559 -1.0691 -1.0691 -0.9465 -0.9465 -0.8049 -0.8049 4.8832 4.8832 5.1762 5.1762 5.1788 5.1788 5.3909 5.3909 5.5290 5.5291 5.6099 5.6100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2214 ( 13571 PWs) bands (ev): -28.6884 -28.6884 -28.6877 -28.6877 -28.6872 -28.6872 -28.6868 -28.6868 -12.3752 -12.3752 -12.3715 -12.3715 -12.3708 -12.3708 -12.3643 -12.3643 -12.1223 -12.1223 -12.1184 -12.1184 -12.1126 -12.1126 -12.1105 -12.1105 -12.1020 -12.1020 -12.0984 -12.0984 -12.0888 -12.0888 -12.0847 -12.0847 -4.9458 -4.9458 -4.7199 -4.7199 -4.6389 -4.6389 -4.4863 -4.4863 -1.8704 -1.8704 -1.8308 -1.8308 -1.8064 -1.8064 -1.6570 -1.6570 -1.5037 -1.5037 -1.4223 -1.4223 -1.3979 -1.3979 -1.2643 -1.2643 -1.1220 -1.1220 -1.0484 -1.0484 -0.9618 -0.9618 -0.9005 -0.9005 4.8029 4.8029 5.1022 5.1022 5.1890 5.1890 5.2354 5.2354 5.5397 5.5397 5.5417 5.5417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1983-0.0000 ( 13584 PWs) bands (ev): -28.6888 -28.6888 -28.6883 -28.6883 -28.6866 -28.6866 -28.6865 -28.6865 -12.3771 -12.3771 -12.3765 -12.3765 -12.3689 -12.3689 -12.3633 -12.3633 -12.1257 -12.1257 -12.1192 -12.1192 -12.1179 -12.1179 -12.1115 -12.1115 -12.1061 -12.1061 -12.1015 -12.1015 -12.0788 -12.0788 -12.0750 -12.0750 -4.9747 -4.9747 -4.7326 -4.7326 -4.5368 -4.5368 -4.4112 -4.4112 -2.1710 -2.1710 -1.9701 -1.9701 -1.8997 -1.8997 -1.7903 -1.7903 -1.5019 -1.5019 -1.4128 -1.4128 -1.3830 -1.3830 -1.2240 -1.2240 -1.1189 -1.1189 -1.0155 -1.0155 -0.7508 -0.7508 -0.6479 -0.6479 4.9280 4.9280 5.0358 5.0358 5.1500 5.1500 5.2310 5.2310 5.5087 5.5087 5.5335 5.5335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1983 0.2214 ( 13598 PWs) bands (ev): -28.6883 -28.6883 -28.6878 -28.6878 -28.6872 -28.6872 -28.6869 -28.6869 -12.3750 -12.3750 -12.3725 -12.3725 -12.3704 -12.3704 -12.3659 -12.3659 -12.1226 -12.1226 -12.1196 -12.1196 -12.1147 -12.1147 -12.1112 -12.1112 -12.1028 -12.1028 -12.0975 -12.0975 -12.0863 -12.0863 -12.0834 -12.0834 -4.8869 -4.8869 -4.7154 -4.7154 -4.6079 -4.6079 -4.4910 -4.4910 -2.1063 -2.1063 -1.9308 -1.9308 -1.8550 -1.8550 -1.7781 -1.7781 -1.5320 -1.5320 -1.4260 -1.4260 -1.3398 -1.3398 -1.2938 -1.2938 -1.0387 -1.0387 -0.9368 -0.9368 -0.8542 -0.8542 -0.7547 -0.7547 4.7752 4.7752 4.8587 4.8587 5.1656 5.1656 5.2610 5.2610 5.5002 5.5002 5.5603 5.5603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3966-0.0000 ( 13568 PWs) bands (ev): -28.6886 -28.6886 -28.6886 -28.6886 -28.6865 -28.6865 -28.6865 -28.6865 -12.3771 -12.3771 -12.3765 -12.3765 -12.3672 -12.3672 -12.3668 -12.3668 -12.1247 -12.1247 -12.1217 -12.1217 -12.1153 -12.1153 -12.1146 -12.1146 -12.1063 -12.1063 -12.1027 -12.1027 -12.0753 -12.0753 -12.0751 -12.0751 -4.8306 -4.8306 -4.8305 -4.8305 -4.4548 -4.4548 -4.4545 -4.4545 -2.2346 -2.2346 -2.2339 -2.2339 -1.7275 -1.7275 -1.7270 -1.7270 -1.6476 -1.6476 -1.6470 -1.6470 -1.3346 -1.3346 -1.3341 -1.3341 -0.9304 -0.9304 -0.9293 -0.9293 -0.5990 -0.5990 -0.5978 -0.5978 4.8409 4.8409 4.8411 4.8411 5.3402 5.3402 5.3408 5.3408 5.6448 5.6448 5.6468 5.6468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3966 0.2214 ( 13596 PWs) bands (ev): -28.6881 -28.6881 -28.6881 -28.6881 -28.6870 -28.6870 -28.6870 -28.6870 -12.3743 -12.3743 -12.3738 -12.3738 -12.3690 -12.3690 -12.3686 -12.3686 -12.1218 -12.1218 -12.1209 -12.1209 -12.1158 -12.1158 -12.1147 -12.1147 -12.1005 -12.1005 -12.0979 -12.0979 -12.0835 -12.0835 -12.0830 -12.0830 -4.7716 -4.7716 -4.7715 -4.7715 -4.5334 -4.5334 -4.5332 -4.5332 -2.1726 -2.1726 -2.1722 -2.1722 -1.8675 -1.8675 -1.8672 -1.8672 -1.5092 -1.5092 -1.5087 -1.5087 -1.3016 -1.3016 -1.3011 -1.3011 -0.8939 -0.8939 -0.8928 -0.8928 -0.7132 -0.7132 -0.7121 -0.7121 4.7982 4.7982 4.7987 4.7987 5.1003 5.1003 5.1011 5.1011 5.6741 5.6741 5.6749 5.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1983-0.2214 ( 13561 PWs) bands (ev): -28.6889 -28.6889 -28.6877 -28.6877 -28.6872 -28.6872 -28.6866 -28.6866 -12.3772 -12.3772 -12.3738 -12.3738 -12.3673 -12.3673 -12.3577 -12.3577 -12.1243 -12.1243 -12.1182 -12.1182 -12.1104 -12.1104 -12.1076 -12.1076 -12.1001 -12.1001 -12.0958 -12.0958 -12.0894 -12.0894 -12.0812 -12.0812 -5.2291 -5.2291 -4.9583 -4.9583 -4.4756 -4.4756 -4.3353 -4.3353 -1.9641 -1.9641 -1.8479 -1.8479 -1.5835 -1.5835 -1.4106 -1.4106 -1.4033 -1.4033 -1.2911 -1.2911 -1.2478 -1.2478 -1.1308 -1.1308 -1.0952 -1.0952 -1.0666 -1.0666 -1.0281 -1.0281 -0.9051 -0.9051 4.6833 4.6833 4.7414 4.7414 4.8552 4.8552 4.9705 4.9706 5.0282 5.0282 5.1417 5.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1983-0.2214 ( 13577 PWs) bands (ev): -28.6887 -28.6887 -28.6877 -28.6877 -28.6872 -28.6872 -28.6867 -28.6867 -12.3767 -12.3767 -12.3734 -12.3734 -12.3687 -12.3687 -12.3602 -12.3602 -12.1241 -12.1241 -12.1189 -12.1189 -12.1114 -12.1114 -12.1079 -12.1079 -12.1023 -12.1023 -12.0965 -12.0965 -12.0885 -12.0885 -12.0816 -12.0816 -5.1319 -5.1319 -4.8870 -4.8870 -4.4946 -4.4946 -4.3683 -4.3683 -2.0354 -2.0354 -1.8354 -1.8354 -1.7077 -1.7077 -1.5686 -1.5686 -1.4287 -1.4287 -1.4227 -1.4227 -1.3149 -1.3149 -1.2323 -1.2323 -1.1096 -1.1096 -0.9646 -0.9646 -0.8990 -0.8990 -0.7898 -0.7898 4.7098 4.7098 4.7854 4.7854 4.9322 4.9322 5.0670 5.0670 5.1179 5.1179 5.3604 5.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1983-0.2214 ( 13598 PWs) bands (ev): -28.6883 -28.6883 -28.6878 -28.6878 -28.6872 -28.6872 -28.6869 -28.6869 -12.3750 -12.3750 -12.3725 -12.3725 -12.3704 -12.3704 -12.3659 -12.3659 -12.1226 -12.1226 -12.1196 -12.1196 -12.1147 -12.1147 -12.1112 -12.1112 -12.1028 -12.1028 -12.0975 -12.0975 -12.0863 -12.0863 -12.0834 -12.0834 -4.8869 -4.8869 -4.7154 -4.7154 -4.6079 -4.6079 -4.4910 -4.4910 -2.1063 -2.1063 -1.9308 -1.9308 -1.8550 -1.8550 -1.7781 -1.7781 -1.5320 -1.5320 -1.4260 -1.4260 -1.3398 -1.3398 -1.2938 -1.2938 -1.0387 -1.0387 -0.9368 -0.9368 -0.8542 -0.8542 -0.7547 -0.7547 4.7752 4.7752 4.8587 4.8587 5.1656 5.1656 5.2610 5.2610 5.5002 5.5002 5.5603 5.5603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.3998 ev ! total energy = -274.25566944 Ry Harris-Foulkes estimate = -274.25566944 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.55356412 Ry hartree contribution = 72.83739634 Ry xc contribution = -66.54974988 Ry ewald contribution = -160.98975178 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KAlH4.save init_run : 9.69s CPU 5.20s WALL ( 1 calls) electrons : 139.68s CPU 79.87s WALL ( 1 calls) Called by init_run: wfcinit : 7.94s CPU 4.11s WALL ( 1 calls) potinit : 0.24s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 113.59s CPU 65.66s WALL ( 8 calls) sum_band : 20.16s CPU 10.81s WALL ( 8 calls) v_of_rho : 0.27s CPU 0.15s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.26s CPU 0.15s WALL ( 9 calls) newd : 5.63s CPU 3.14s WALL ( 9 calls) mix_rho : 0.28s CPU 0.20s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.86s CPU 0.42s WALL ( 357 calls) cegterg : 102.91s CPU 60.15s WALL ( 168 calls) Called by sum_band: sum_band:bec : 5.20s CPU 2.60s WALL ( 168 calls) addusdens : 2.72s CPU 1.76s WALL ( 8 calls) Called by *egterg: h_psi : 64.18s CPU 35.08s WALL ( 756 calls) s_psi : 11.71s CPU 6.32s WALL ( 756 calls) g_psi : 0.22s CPU 0.11s WALL ( 567 calls) cdiaghg : 15.24s CPU 10.84s WALL ( 735 calls) cegterg:over : 6.12s CPU 3.82s WALL ( 567 calls) cegterg:upda : 5.32s CPU 3.23s WALL ( 567 calls) cegterg:last : 1.22s CPU 0.98s WALL ( 168 calls) cdiaghg:chol : 0.92s CPU 0.64s WALL ( 735 calls) cdiaghg:inve : 0.51s CPU 0.40s WALL ( 735 calls) cdiaghg:para : 1.01s CPU 0.77s WALL ( 1470 calls) Called by h_psi: h_psi:vloc : 41.25s CPU 22.70s WALL ( 756 calls) h_psi:vnl : 22.68s CPU 12.22s WALL ( 756 calls) add_vuspsi : 12.90s CPU 6.92s WALL ( 756 calls) General routines calbec : 13.26s CPU 7.08s WALL ( 924 calls) fft : 0.64s CPU 0.33s WALL ( 263 calls) ffts : 0.06s CPU 0.04s WALL ( 68 calls) fftw : 43.53s CPU 23.83s WALL ( 177580 calls) interpolate : 0.15s CPU 0.09s WALL ( 68 calls) Parallel routines fft_scatter : 25.52s CPU 13.93s WALL ( 177911 calls) PWSCF : 2m34.59s CPU 1m36.40s WALL This run was terminated on: 20:23:13 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=